(E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one

C27H20N2O2 — CID 71571095

IUPAC(E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H20N2O2/c1-31-20-12-10-18(11-13-20)22-16-19-6-2-4-8-24(19)29-26(22)14-15-27(30)23-17-28-25-9-5-3-7-21(23)25/h2-17,28H,1H3/b15-14+
InChIKeyQASDRSASZMVLMY-CCEZHUSRSA-N
MW404.47 g/mol
LogP6.29
Rot. Bonds5

About (E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one

(E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one (PubChem CID 71571095) has the molecular formula C27H20N2O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
PubChem CID71571095
Molecular FormulaC27H20N2O2
Molecular Weight404.47 g/mol
Exact Mass404.15
IUPAC Name(E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H20N2O2/c1-31-20-12-10-18(11-13-20)22-16-19-6-2-4-8-24(19)29-26(22)14-15-27(30)23-17-28-25-9-5-3-7-21(23)25/h2-17,28H,1H3/b15-14+
InChIKeyQASDRSASZMVLMY-CCEZHUSRSA-N
XLogP6.29
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one (CID 71571095) is (E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one is COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
The InChIKey is QASDRSASZMVLMY-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H20N2O2/c1-31-20-12-10-18(11-13-20)22-16-19-6-2-4-8-24(19)29-26(22)14-15-27(30)23-17-28-25-9-5-3-7-21(23)25/h2-17,28H,1H3/b15-14+.
What are the key properties of (E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
(E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one has a molecular weight of 404.47 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1H-indol-3-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 71571095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).